9-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-5-methylsulfonyl-1,5-diazacycloundecan-2-one

C21H39N5O4S — CID 110199831

IUPAC9-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-5-methylsulfonyl-1,5-diazacycloundecan-2-one
SMILESCN1CCC(N2CCN(C(=O)C3CCCN(S(C)(=O)=O)CCC(=O)NCC3)CC2)CC1
InChIInChI=1S/C21H39N5O4S/c1-23-11-6-19(7-12-23)24-14-16-25(17-15-24)21(28)18-4-3-10-26(31(2,29)30)13-8-20(27)22-9-5-18/h18-19H,3-17H2,1-2H3,(H,22,27)
InChIKeyAUJCDWYOPDBXGX-UHFFFAOYSA-N
MW457.64 g/mol
LogP-0.21
Rot. Bonds3

About 9-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-5-methylsulfonyl-1,5-diazacycloundecan-2-one

9-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-5-methylsulfonyl-1,5-diazacycloundecan-2-one (PubChem CID 110199831) has the molecular formula C21H39N5O4S and a molecular weight of 457.64 g/mol. Its IUPAC name is 9-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-5-methylsulfonyl-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name9-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-5-methylsulfonyl-1,5-diazacycloundecan-2-one
PubChem CID110199831
Molecular FormulaC21H39N5O4S
Molecular Weight457.64 g/mol
Exact Mass457.27
IUPAC Name9-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-5-methylsulfonyl-1,5-diazacycloundecan-2-one
SMILESCN1CCC(N2CCN(C(=O)C3CCCN(S(C)(=O)=O)CCC(=O)NCC3)CC2)CC1
InChIInChI=1S/C21H39N5O4S/c1-23-11-6-19(7-12-23)24-14-16-25(17-15-24)21(28)18-4-3-10-26(31(2,29)30)13-8-20(27)22-9-5-18/h18-19H,3-17H2,1-2H3,(H,22,27)
InChIKeyAUJCDWYOPDBXGX-UHFFFAOYSA-N
XLogP-0.21
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-5-methylsulfonyl-1,5-diazacycloundecan-2-one?
The IUPAC name of 9-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-5-methylsulfonyl-1,5-diazacycloundecan-2-one (CID 110199831) is 9-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-5-methylsulfonyl-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 9-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-5-methylsulfonyl-1,5-diazacycloundecan-2-one?
The canonical SMILES for 9-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-5-methylsulfonyl-1,5-diazacycloundecan-2-one is CN1CCC(N2CCN(C(=O)C3CCCN(S(C)(=O)=O)CCC(=O)NCC3)CC2)CC1.
What is the InChIKey of 9-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-5-methylsulfonyl-1,5-diazacycloundecan-2-one?
The InChIKey is AUJCDWYOPDBXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O4S/c1-23-11-6-19(7-12-23)24-14-16-25(17-15-24)21(28)18-4-3-10-26(31(2,29)30)13-8-20(27)22-9-5-18/h18-19H,3-17H2,1-2H3,(H,22,27).
What are the key properties of 9-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-5-methylsulfonyl-1,5-diazacycloundecan-2-one?
9-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-5-methylsulfonyl-1,5-diazacycloundecan-2-one has a molecular weight of 457.64 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-5-methylsulfonyl-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110199831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).